3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid

C15H18N2O5 — CID 119249131

IUPAC3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C#N)ccc1OCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-15(2,14(19)20)9-17-13(18)8-22-11-5-4-10(7-16)6-12(11)21-3/h4-6H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVHKXOCZKRMSIHD-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.17
Rot. Bonds7

About 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249131) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249131
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C#N)ccc1OCC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C15H18N2O5/c1-15(2,14(19)20)9-17-13(18)8-22-11-5-4-10(7-16)6-12(11)21-3/h4-6H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVHKXOCZKRMSIHD-UHFFFAOYSA-N
XLogP1.17
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369712
2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394
2-[4-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253821
2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid
CID 119252697
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 119220599
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81368937
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
2-(4-cyano-2-methoxyphenoxy)-N-(4-ethylphenyl)acetamide
CID 2492527
2-(4-cyano-2-methoxyphenoxy)-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 2976145
2-(4-cyano-2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2492539

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid (CID 119249131) is 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid is COc1cc(C#N)ccc1OCC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VHKXOCZKRMSIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-15(2,14(19)20)9-17-13(18)8-22-11-5-4-10(7-16)6-12(11)21-3/h4-6H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).